4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C24H22N6O3 — CID 135530495

IUPAC4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(O)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C24H22N6O3/c1-14-9-16(30-8-7-25-13-30)11-19-22(14)29-23(28-19)21-18(5-6-26-24(21)33)27-12-20(32)15-3-2-4-17(31)10-15/h2-11,13,20,31-32H,12H2,1H3,(H,28,29)(H2,26,27,33)
InChIKeyNVXUNXUNXWQVAY-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.26
Rot. Bonds6

About 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135530495) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID135530495
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(O)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C24H22N6O3/c1-14-9-16(30-8-7-25-13-30)11-19-22(14)29-23(28-19)21-18(5-6-26-24(21)33)27-12-20(32)15-3-2-4-17(31)10-15/h2-11,13,20,31-32H,12H2,1H3,(H,28,29)(H2,26,27,33)
InChIKeyNVXUNXUNXWQVAY-UHFFFAOYSA-N
XLogP3.26
TPSA131.85 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135530495) is 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(O)c4)cc[nH]c3=O)nc12.
What is the InChIKey of 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is NVXUNXUNXWQVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-14-9-16(30-8-7-25-13-30)11-19-22(14)29-23(28-19)21-18(5-6-26-24(21)33)27-12-20(32)15-3-2-4-17(31)10-15/h2-11,13,20,31-32H,12H2,1H3,(H,28,29)(H2,26,27,33).
What are the key properties of 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 442.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135530495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).